1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate

C37H40O10 — CID 90337436

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate (PubChem CID 90337436) has the molecular formula C37H40O10 and a molecular weight of 644.72 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
• PubChem CID: 90337436
• Molecular Formula: C37H40O10
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.26
• IUPAC Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
• SMILES: CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(/C=C/C(=O)OC)cc3)cc2)cc1
• InChI: InChI=1S/C37H40O10/c1-5-37(2,3)36(42)45-25-24-44-33(39)22-23-35(41)47-31-18-14-29(15-19-31)28-12-6-26(7-13-28)11-21-34(40)46-30-16-8-27(9-17-30)10-20-32(38)43-4/h6-10,12-20H,5,11,21-25H2,1-4H3/b20-10+
• InChIKey: NMKVCKJCCRLHGL-KEBDBYFISA-N
• XLogP: 6.29
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?

The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate (CID 90337436) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate.

What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?

The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(/C=C/C(=O)OC)cc3)cc2)cc1.

What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?

The InChIKey is NMKVCKJCCRLHGL-KEBDBYFISA-N. The full InChI is InChI=1S/C37H40O10/c1-5-37(2,3)36(42)45-25-24-44-33(39)22-23-35(41)47-31-18-14-29(15-19-31)28-12-6-26(7-13-28)11-21-34(40)46-30-16-8-27(9-17-30)10-20-32(38)43-4/h6-10,12-20H,5,11,21-25H2,1-4H3/b20-10+.

What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate has a molecular weight of 644.72 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate is sourced from PubChem (CID 90337436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).